REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fel_1_B DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKESTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT LELTNDGELI LTMTADDVVC TKVYVRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.384 177.300 0.139 0.000 1.155 1 P CA 0.000 63.119 63.100 0.031 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 N N 0.165 118.918 118.700 0.088 0.000 2.437 2 N HA 0.284 5.026 4.740 0.004 0.000 0.243 2 N C 0.138 175.785 175.510 0.227 0.000 1.041 2 N CA -0.587 52.573 53.050 0.183 0.000 0.940 2 N CB 0.304 38.861 38.487 0.116 0.000 1.133 2 N HN -0.190 nan 8.380 nan 0.000 0.506 3 F N 0.588 120.735 119.950 0.330 0.000 2.802 3 F HA 0.109 4.638 4.527 0.004 0.000 0.300 3 F C 0.923 177.030 175.800 0.511 0.000 1.168 3 F CA -0.124 58.130 58.000 0.424 0.000 1.433 3 F CB -0.057 39.219 39.000 0.461 0.000 1.115 3 F HN 0.359 nan 8.300 nan 0.000 0.582 4 S N 0.107 116.084 115.700 0.463 0.000 2.568 4 S HA 0.484 4.956 4.470 0.004 0.000 0.282 4 S C 0.615 175.364 174.600 0.248 0.000 1.338 4 S CA 0.426 58.816 58.200 0.316 0.000 1.045 4 S CB 0.514 63.806 63.200 0.152 0.000 0.873 4 S HN 0.582 nan 8.310 nan 0.000 0.516 5 G N 2.252 111.137 108.800 0.142 0.000 2.361 5 G HA2 0.107 4.069 3.960 0.004 0.000 0.331 5 G HA3 0.107 4.069 3.960 0.004 0.000 0.331 5 G C -2.111 172.688 174.900 -0.168 0.000 1.324 5 G CA -1.199 43.803 45.100 -0.163 0.000 0.984 5 G HN 0.607 nan 8.290 nan 0.000 0.586 6 N N -0.135 118.373 118.700 -0.319 0.000 2.446 6 N HA 0.626 5.369 4.740 0.004 0.000 0.265 6 N C -1.245 174.124 175.510 -0.235 0.000 0.975 6 N CA -0.278 52.685 53.050 -0.144 0.000 0.928 6 N CB 1.051 39.499 38.487 -0.065 0.000 1.160 6 N HN 0.572 nan 8.380 nan 0.000 0.495 7 W N 1.770 123.081 121.300 0.017 0.000 2.520 7 W HA 0.444 5.106 4.660 0.004 0.000 0.323 7 W C 0.281 176.884 176.519 0.141 0.000 1.062 7 W CA -0.928 56.452 57.345 0.059 0.000 1.215 7 W CB 1.185 30.628 29.460 -0.028 0.000 1.340 7 W HN 0.302 nan 8.180 nan 0.000 0.516 8 K N 3.199 123.836 120.400 0.395 0.000 2.270 8 K HA 0.673 4.996 4.320 0.004 0.000 0.255 8 K C -0.765 176.010 176.600 0.292 0.000 0.936 8 K CA -0.864 55.604 56.287 0.301 0.000 0.809 8 K CB 2.383 34.968 32.500 0.142 0.000 1.131 8 K HN 0.641 nan 8.250 nan 0.000 0.427 9 I N 4.715 125.368 120.570 0.138 0.000 2.692 9 I HA -0.024 4.149 4.170 0.004 0.000 0.284 9 I C 0.895 176.941 176.117 -0.119 0.000 1.159 9 I CA -0.199 60.963 61.300 -0.230 0.000 1.423 9 I CB 0.571 38.364 38.000 -0.345 0.000 1.380 9 I HN 0.899 nan 8.210 nan 0.000 0.580 10 I N 3.627 124.107 120.570 -0.151 0.000 4.312 10 I HA 0.424 4.597 4.170 0.004 0.000 0.324 10 I C 0.512 176.576 176.117 -0.089 0.000 1.298 10 I CA -0.298 60.958 61.300 -0.073 0.000 1.231 10 I CB 0.311 38.299 38.000 -0.019 0.000 1.152 10 I HN 0.506 nan 8.210 nan 0.000 0.421 11 R N 0.723 121.136 120.500 -0.145 0.000 2.643 11 R HA 0.608 4.950 4.340 0.004 0.000 0.269 11 R C -1.535 174.674 176.300 -0.152 0.000 1.037 11 R CA -0.347 55.686 56.100 -0.112 0.000 0.894 11 R CB 2.311 32.571 30.300 -0.067 0.000 1.238 11 R HN 0.165 nan 8.270 nan 0.000 0.459 12 S N 1.548 117.189 115.700 -0.099 0.000 2.548 12 S HA 0.433 4.905 4.470 0.004 0.000 0.276 12 S C -1.877 172.712 174.600 -0.018 0.000 1.129 12 S CA -0.670 57.479 58.200 -0.084 0.000 0.931 12 S CB 1.333 64.466 63.200 -0.110 0.000 1.068 12 S HN 0.636 nan 8.310 nan 0.000 0.480 13 E N 2.942 123.150 120.200 0.013 0.000 2.331 13 E HA 0.534 4.887 4.350 0.004 0.000 0.275 13 E C -0.576 176.068 176.600 0.074 0.000 0.895 13 E CA -0.839 55.585 56.400 0.039 0.000 0.753 13 E CB 0.871 30.584 29.700 0.022 0.000 1.216 13 E HN 0.494 nan 8.360 nan 0.000 0.434 14 N N 1.215 119.961 118.700 0.077 0.000 2.782 14 N HA -0.222 4.521 4.740 0.004 0.000 0.251 14 N C -0.059 175.521 175.510 0.116 0.000 1.101 14 N CA 1.049 54.142 53.050 0.073 0.000 0.764 14 N CB -1.563 36.955 38.487 0.051 0.000 1.122 14 N HN 0.624 nan 8.380 nan 0.000 0.561 15 F N 1.595 121.541 119.950 -0.005 0.000 2.075 15 F HA -0.102 4.427 4.527 0.003 0.000 0.297 15 F C 2.082 177.880 175.800 -0.003 0.000 1.113 15 F CA 2.099 60.097 58.000 -0.004 0.000 1.218 15 F CB -0.184 38.812 39.000 -0.007 0.000 0.984 15 F HN 0.158 nan 8.300 nan 0.000 0.472 16 E N -0.443 119.667 120.200 -0.148 0.000 2.153 16 E HA -0.248 4.104 4.350 0.004 0.000 0.194 16 E C 1.992 178.490 176.600 -0.170 0.000 0.988 16 E CA 1.226 57.478 56.400 -0.247 0.000 0.811 16 E CB -0.243 29.398 29.700 -0.099 0.000 0.746 16 E HN 0.432 nan 8.360 nan 0.000 0.466 17 E N 1.116 121.266 120.200 -0.084 0.000 2.072 17 E HA -0.183 4.169 4.350 0.004 0.000 0.191 17 E C 1.903 178.462 176.600 -0.068 0.000 0.985 17 E CA 0.564 56.931 56.400 -0.056 0.000 0.801 17 E CB -0.127 29.562 29.700 -0.018 0.000 0.750 17 E HN 0.166 nan 8.360 nan 0.000 0.452 18 L N 0.115 121.294 121.223 -0.073 0.000 2.046 18 L HA -0.088 4.255 4.340 0.004 0.000 0.208 18 L C 2.064 178.866 176.870 -0.114 0.000 1.077 18 L CA 1.603 56.404 54.840 -0.066 0.000 0.747 18 L CB -0.372 41.678 42.059 -0.015 0.000 0.896 18 L HN 0.264 nan 8.230 nan 0.000 0.432 19 L N -0.543 120.549 121.223 -0.219 0.000 2.093 19 L HA -0.219 4.124 4.340 0.004 0.000 0.208 19 L C 2.640 179.431 176.870 -0.133 0.000 1.085 19 L CA 1.565 56.277 54.840 -0.214 0.000 0.755 19 L CB -0.645 41.208 42.059 -0.344 0.000 0.904 19 L HN 0.339 nan 8.230 nan 0.000 0.435 20 K N 0.027 120.355 120.400 -0.120 0.000 2.103 20 K HA -0.198 4.124 4.320 0.004 0.000 0.207 20 K C 1.996 178.562 176.600 -0.057 0.000 1.048 20 K CA 1.454 57.693 56.287 -0.079 0.000 0.930 20 K CB -0.042 32.418 32.500 -0.068 0.000 0.716 20 K HN 0.140 nan 8.250 nan 0.000 0.444 21 V N 1.127 121.009 119.914 -0.053 0.000 2.871 21 V HA -0.046 4.076 4.120 0.004 0.000 0.256 21 V C 1.668 177.741 176.094 -0.035 0.000 1.082 21 V CA 0.908 63.186 62.300 -0.037 0.000 1.105 21 V CB -0.088 31.718 31.823 -0.028 0.000 0.713 21 V HN 0.309 nan 8.190 nan 0.000 0.473 22 L N 0.580 121.777 121.223 -0.043 0.000 2.599 22 L HA 0.286 4.628 4.340 0.004 0.000 0.230 22 L C 1.671 178.520 176.870 -0.036 0.000 1.141 22 L CA 0.918 55.736 54.840 -0.037 0.000 0.877 22 L CB -0.428 41.606 42.059 -0.041 0.000 1.009 22 L HN 0.541 nan 8.230 nan 0.000 0.447 23 G N 0.020 108.796 108.800 -0.040 0.000 2.132 23 G HA2 -0.234 3.729 3.960 0.004 0.000 0.228 23 G HA3 -0.234 3.729 3.960 0.004 0.000 0.228 23 G C 0.144 175.020 174.900 -0.039 0.000 1.000 23 G CA -0.036 45.042 45.100 -0.035 0.000 0.693 23 G HN 0.084 nan 8.290 nan 0.000 0.515 24 V N 1.899 121.781 119.914 -0.053 0.000 2.508 24 V HA 0.345 4.467 4.120 0.004 0.000 0.281 24 V C 0.989 177.052 176.094 -0.052 0.000 1.041 24 V CA -0.240 62.026 62.300 -0.056 0.000 1.016 24 V CB 0.598 32.372 31.823 -0.081 0.000 0.984 24 V HN 0.723 nan 8.190 nan 0.000 0.478 25 N N 4.522 123.198 118.700 -0.039 0.000 2.371 25 N HA 0.058 4.800 4.740 0.004 0.000 0.243 25 N C 0.817 176.305 175.510 -0.036 0.000 1.287 25 N CA -0.029 53.002 53.050 -0.033 0.000 0.911 25 N CB 1.018 39.491 38.487 -0.023 0.000 1.142 25 N HN 0.233 nan 8.380 nan 0.000 0.451 26 V N 1.423 121.319 119.914 -0.030 0.000 2.490 26 V HA -0.236 3.886 4.120 0.004 0.000 0.250 26 V C 2.083 178.163 176.094 -0.022 0.000 1.061 26 V CA 2.166 64.449 62.300 -0.029 0.000 1.064 26 V CB -0.785 31.025 31.823 -0.022 0.000 0.670 26 V HN 0.835 nan 8.190 nan 0.000 0.461 27 M N -0.850 118.740 119.600 -0.017 0.000 2.117 27 M HA -0.161 4.321 4.480 0.004 0.000 0.262 27 M C 1.984 178.278 176.300 -0.011 0.000 1.065 27 M CA 2.246 57.539 55.300 -0.010 0.000 1.114 27 M CB -0.238 32.357 32.600 -0.008 0.000 1.361 27 M HN 0.346 nan 8.290 nan 0.000 0.408 28 L N -0.252 120.961 121.223 -0.017 0.000 2.156 28 L HA -0.119 4.224 4.340 0.004 0.000 0.208 28 L C 2.696 179.550 176.870 -0.026 0.000 1.095 28 L CA 0.913 55.742 54.840 -0.017 0.000 0.770 28 L CB -0.662 41.384 42.059 -0.021 0.000 0.914 28 L HN 0.356 nan 8.230 nan 0.000 0.439 29 R N 0.167 120.638 120.500 -0.048 0.000 2.083 29 R HA -0.137 4.206 4.340 0.004 0.000 0.237 29 R C 2.238 178.523 176.300 -0.025 0.000 1.137 29 R CA 0.995 57.050 56.100 -0.075 0.000 0.951 29 R CB -0.276 29.965 30.300 -0.099 0.000 0.851 29 R HN 0.228 nan 8.270 nan 0.000 0.434 30 K N 0.835 121.230 120.400 -0.008 0.000 2.148 30 K HA -0.060 4.262 4.320 0.004 0.000 0.204 30 K C 2.067 178.685 176.600 0.029 0.000 1.050 30 K CA 1.058 57.353 56.287 0.014 0.000 0.942 30 K CB -0.260 32.245 32.500 0.008 0.000 0.724 30 K HN 0.275 nan 8.250 nan 0.000 0.446 31 I N 0.922 121.506 120.570 0.023 0.000 2.315 31 I HA -0.226 3.946 4.170 0.004 0.000 0.248 31 I C 2.374 178.525 176.117 0.055 0.000 1.117 31 I CA 0.986 62.305 61.300 0.031 0.000 1.404 31 I CB -0.373 37.639 38.000 0.020 0.000 1.071 31 I HN 0.019 nan 8.210 nan 0.000 0.419 32 A N 0.461 123.320 122.820 0.065 0.000 1.933 32 A HA -0.149 4.173 4.320 0.004 0.000 0.218 32 A C 2.437 180.150 177.584 0.215 0.000 1.175 32 A CA 1.668 53.786 52.037 0.137 0.000 0.628 32 A CB -0.904 18.160 19.000 0.107 0.000 0.814 32 A HN 0.240 nan 8.150 nan 0.000 0.444 33 V N -0.205 119.817 119.914 0.181 0.000 2.343 33 V HA -0.243 3.880 4.120 0.004 0.000 0.247 33 V C 3.061 179.215 176.094 0.099 0.000 1.051 33 V CA 1.887 64.295 62.300 0.181 0.000 1.036 33 V CB -1.222 30.680 31.823 0.132 0.000 0.654 33 V HN 0.625 nan 8.190 nan 0.000 0.451 34 A N 0.161 123.023 122.820 0.070 0.000 1.883 34 A HA -0.164 4.159 4.320 0.004 0.000 0.217 34 A C 2.363 179.972 177.584 0.041 0.000 1.186 34 A CA 2.190 54.254 52.037 0.045 0.000 0.624 34 A CB -0.846 18.175 19.000 0.035 0.000 0.822 34 A HN 0.603 nan 8.150 nan 0.000 0.444 35 A N -0.864 121.987 122.820 0.053 0.000 2.121 35 A HA 0.351 4.674 4.320 0.004 0.000 0.218 35 A C 1.927 179.529 177.584 0.030 0.000 1.154 35 A CA 1.443 53.506 52.037 0.042 0.000 0.679 35 A CB -0.559 18.472 19.000 0.052 0.000 0.795 35 A HN 1.109 nan 8.150 nan 0.000 0.458 36 A N -0.192 122.645 122.820 0.028 0.000 2.415 36 A HA 0.476 4.799 4.320 0.004 0.000 0.248 36 A C 0.684 178.245 177.584 -0.039 0.000 1.299 36 A CA -0.101 51.914 52.037 -0.036 0.000 0.899 36 A CB -0.323 18.600 19.000 -0.128 0.000 0.997 36 A HN 0.233 nan 8.150 nan 0.000 0.506 37 S N 1.805 117.501 115.700 -0.008 0.000 2.549 37 S HA 0.275 4.747 4.470 0.004 0.000 0.279 37 S C 0.269 174.867 174.600 -0.004 0.000 1.321 37 S CA -0.373 57.824 58.200 -0.005 0.000 1.054 37 S CB 0.372 63.575 63.200 0.006 0.000 0.899 37 S HN 0.464 nan 8.310 nan 0.000 0.497 38 K N 0.141 120.538 120.400 -0.004 0.000 3.257 38 K HA -0.128 4.194 4.320 0.004 0.000 0.270 38 K C -2.583 174.029 176.600 0.020 0.000 0.984 38 K CA 0.257 56.549 56.287 0.008 0.000 0.739 38 K CB -2.003 30.504 32.500 0.011 0.000 1.351 38 K HN 0.485 nan 8.250 nan 0.000 0.463 39 P HA 0.197 nan 4.420 nan 0.000 0.271 39 P C -0.767 176.589 177.300 0.092 0.000 1.218 39 P CA -0.068 63.060 63.100 0.047 0.000 0.780 39 P CB 1.112 32.845 31.700 0.055 0.000 0.901 40 A N 2.927 125.794 122.820 0.078 0.000 2.357 40 A HA 0.504 4.826 4.320 0.004 0.000 0.295 40 A C -0.827 176.800 177.584 0.072 0.000 1.121 40 A CA -0.644 51.450 52.037 0.094 0.000 0.742 40 A CB 1.067 20.105 19.000 0.063 0.000 1.181 40 A HN 0.299 nan 8.150 nan 0.000 0.454 41 V N 2.984 122.955 119.914 0.094 0.000 2.328 41 V HA 0.319 4.442 4.120 0.004 0.000 0.278 41 V C 0.190 176.365 176.094 0.135 0.000 1.021 41 V CA -0.337 61.976 62.300 0.022 0.000 0.838 41 V CB 1.238 32.950 31.823 -0.186 0.000 0.999 41 V HN 0.929 nan 8.190 nan 0.000 0.447 42 E N 5.537 125.783 120.200 0.078 0.000 2.134 42 E HA 0.541 4.893 4.350 0.004 0.000 0.278 42 E C -1.185 175.488 176.600 0.122 0.000 0.959 42 E CA -0.490 55.986 56.400 0.126 0.000 0.783 42 E CB 1.136 30.899 29.700 0.105 0.000 1.095 42 E HN 0.625 nan 8.360 nan 0.000 0.399 43 I N 3.331 124.048 120.570 0.245 0.000 2.433 43 I HA 0.371 4.543 4.170 0.004 0.000 0.292 43 I C -0.079 176.186 176.117 0.247 0.000 1.001 43 I CA -0.624 60.826 61.300 0.250 0.000 1.119 43 I CB 1.701 39.934 38.000 0.388 0.000 1.289 43 I HN 0.435 nan 8.210 nan 0.000 0.438 44 K N 5.824 126.355 120.400 0.217 0.000 2.507 44 K HA 0.465 4.788 4.320 0.004 0.000 0.253 44 K C -0.743 175.845 176.600 -0.020 0.000 0.969 44 K CA -0.738 55.627 56.287 0.131 0.000 0.908 44 K CB 1.608 34.200 32.500 0.152 0.000 1.127 44 K HN 0.696 nan 8.250 nan 0.000 0.437 45 Q N 1.722 121.461 119.800 -0.101 0.000 2.314 45 Q HA 0.243 4.586 4.340 0.004 0.000 0.259 45 Q C -0.980 174.851 176.000 -0.282 0.000 0.951 45 Q CA -0.240 55.302 55.803 -0.434 0.000 0.909 45 Q CB 0.925 29.442 28.738 -0.369 0.000 1.236 45 Q HN 0.723 nan 8.270 nan 0.000 0.444 46 E N 3.666 123.667 120.200 -0.332 0.000 2.256 46 E HA 0.304 4.656 4.350 0.004 0.000 0.243 46 E C 0.279 176.777 176.600 -0.169 0.000 0.925 46 E CA -0.027 56.263 56.400 -0.183 0.000 0.748 46 E CB 1.159 30.779 29.700 -0.133 0.000 1.206 46 E HN 1.037 nan 8.360 nan 0.000 0.428 47 G N 3.995 112.729 108.800 -0.109 0.000 2.602 47 G HA2 -0.366 3.597 3.960 0.004 0.000 0.310 47 G HA3 -0.366 3.597 3.960 0.004 0.000 0.310 47 G C 0.438 175.344 174.900 0.011 0.000 1.183 47 G CA 0.450 45.537 45.100 -0.022 0.000 0.979 47 G HN 0.554 nan 8.290 nan 0.000 0.545 48 D N 1.388 121.843 120.400 0.092 0.000 2.368 48 D HA 0.340 4.982 4.640 0.004 0.000 0.218 48 D C 0.646 177.014 176.300 0.113 0.000 1.112 48 D CA 0.710 54.863 54.000 0.256 0.000 0.834 48 D CB 0.360 41.370 40.800 0.350 0.000 0.953 48 D HN 0.319 nan 8.370 nan 0.000 0.505 49 T N 0.617 115.096 114.554 -0.123 0.000 2.767 49 T HA 0.401 4.754 4.350 0.004 0.000 0.284 49 T C -0.365 174.063 174.700 -0.452 0.000 0.973 49 T CA -0.291 61.700 62.100 -0.181 0.000 0.996 49 T CB 0.648 69.440 68.868 -0.128 0.000 0.927 49 T HN -0.184 nan 8.240 nan 0.000 0.456 50 F N 2.488 122.075 119.950 -0.606 0.000 2.495 50 F HA 0.501 5.030 4.527 0.004 0.000 0.327 50 F C -0.430 175.063 175.800 -0.511 0.000 1.103 50 F CA -1.209 56.374 58.000 -0.695 0.000 0.949 50 F CB 1.541 39.733 39.000 -1.347 0.000 1.142 50 F HN 0.526 nan 8.300 nan 0.000 0.457 51 Y N 4.795 124.980 120.300 -0.192 0.000 2.326 51 Y HA 0.720 5.271 4.550 0.003 0.000 0.331 51 Y C -1.422 174.463 175.900 -0.025 0.000 0.962 51 Y CA -1.090 56.942 58.100 -0.114 0.000 1.167 51 Y CB 0.798 39.208 38.460 -0.084 0.000 1.148 51 Y HN 0.465 nan 8.280 nan 0.000 0.463 52 I N 7.295 127.541 120.570 -0.540 0.000 2.418 52 I HA 0.373 4.545 4.170 0.004 0.000 0.287 52 I C -0.938 174.808 176.117 -0.619 0.000 1.008 52 I CA -0.898 60.144 61.300 -0.430 0.000 1.104 52 I CB 1.797 39.688 38.000 -0.183 0.000 1.264 52 I HN 0.538 nan 8.210 nan 0.000 0.438 53 K N 6.770 126.846 120.400 -0.541 0.000 2.358 53 K HA 0.379 4.702 4.320 0.004 0.000 0.260 53 K C -0.818 175.687 176.600 -0.158 0.000 0.956 53 K CA -0.513 55.569 56.287 -0.342 0.000 0.834 53 K CB 1.713 34.077 32.500 -0.226 0.000 1.102 53 K HN 0.603 nan 8.250 nan 0.000 0.431 54 E N 2.889 123.013 120.200 -0.127 0.000 2.133 54 E HA 0.241 4.594 4.350 0.004 0.000 0.274 54 E C -1.367 175.209 176.600 -0.040 0.000 0.930 54 E CA -0.602 55.749 56.400 -0.083 0.000 0.770 54 E CB 1.486 31.120 29.700 -0.110 0.000 1.104 54 E HN 0.494 nan 8.360 nan 0.000 0.403 55 S N 2.761 118.455 115.700 -0.011 0.000 2.519 55 S HA 0.418 4.891 4.470 0.004 0.000 0.309 55 S C -0.327 174.279 174.600 0.010 0.000 1.100 55 S CA -0.737 57.465 58.200 0.004 0.000 1.059 55 S CB 1.687 64.897 63.200 0.017 0.000 1.008 55 S HN 0.704 nan 8.310 nan 0.000 0.478 56 T N -1.435 113.123 114.554 0.006 0.000 2.841 56 T HA 0.422 4.774 4.350 0.004 0.000 0.276 56 T C 1.627 176.333 174.700 0.011 0.000 1.003 56 T CA -0.065 62.039 62.100 0.007 0.000 0.995 56 T CB 0.381 69.249 68.868 0.000 0.000 1.260 56 T HN 0.499 nan 8.240 nan 0.000 0.581 57 T N -0.939 113.622 114.554 0.011 0.000 2.881 57 T HA -0.116 4.237 4.350 0.004 0.000 0.270 57 T C 1.818 176.526 174.700 0.013 0.000 1.068 57 T CA 1.696 63.804 62.100 0.012 0.000 1.131 57 T CB -0.931 67.944 68.868 0.012 0.000 0.871 57 T HN 0.756 nan 8.240 nan 0.000 0.479 58 V N -0.865 119.057 119.914 0.013 0.000 3.379 58 V HA 0.445 4.567 4.120 0.004 0.000 0.249 58 V C 0.851 176.954 176.094 0.015 0.000 1.184 58 V CA -0.350 61.959 62.300 0.015 0.000 1.106 58 V CB -0.750 31.083 31.823 0.017 0.000 0.826 58 V HN 0.680 nan 8.190 nan 0.000 0.465 59 R N -0.562 119.946 120.500 0.013 0.000 2.817 59 R HA 0.821 5.163 4.340 0.004 0.000 0.268 59 R C -1.269 175.036 176.300 0.009 0.000 1.027 59 R CA -0.430 55.678 56.100 0.013 0.000 0.928 59 R CB 1.609 31.917 30.300 0.014 0.000 1.228 59 R HN -0.035 nan 8.270 nan 0.000 0.469 60 T N 1.325 115.885 114.554 0.010 0.000 3.031 60 T HA 0.380 4.732 4.350 0.004 0.000 0.305 60 T C -1.075 173.626 174.700 0.002 0.000 0.985 60 T CA -0.780 61.323 62.100 0.006 0.000 1.008 60 T CB 1.584 70.463 68.868 0.019 0.000 1.005 60 T HN 0.748 nan 8.240 nan 0.000 0.444 61 T N -0.692 113.850 114.554 -0.020 0.000 2.888 61 T HA 0.919 5.271 4.350 0.004 0.000 0.284 61 T C -0.375 174.291 174.700 -0.058 0.000 1.017 61 T CA -0.772 61.313 62.100 -0.026 0.000 1.022 61 T CB 1.754 70.600 68.868 -0.038 0.000 1.013 61 T HN 0.749 nan 8.240 nan 0.000 0.465 62 E N 1.754 121.932 120.200 -0.037 0.000 2.272 62 E HA 0.694 5.047 4.350 0.004 0.000 0.269 62 E C -0.568 176.013 176.600 -0.032 0.000 0.877 62 E CA -1.210 55.136 56.400 -0.089 0.000 0.755 62 E CB 1.374 31.096 29.700 0.036 0.000 1.192 62 E HN 1.174 nan 8.360 nan 0.000 0.422 63 I N -1.354 119.166 120.570 -0.084 0.000 2.689 63 I HA 0.813 4.985 4.170 0.004 0.000 0.299 63 I C -0.957 175.161 176.117 0.002 0.000 1.059 63 I CA -1.215 60.106 61.300 0.034 0.000 1.055 63 I CB 2.542 40.621 38.000 0.132 0.000 1.243 63 I HN 0.343 nan 8.210 nan 0.000 0.425 64 N N 4.840 123.554 118.700 0.024 0.000 2.346 64 N HA 0.784 5.526 4.740 0.004 0.000 0.289 64 N C -1.380 174.039 175.510 -0.152 0.000 1.027 64 N CA -0.376 52.658 53.050 -0.027 0.000 0.864 64 N CB 1.965 40.492 38.487 0.067 0.000 1.370 64 N HN 0.686 nan 8.380 nan 0.000 0.481 65 F N -0.975 118.786 119.950 -0.316 0.000 2.686 65 F HA 0.619 5.148 4.527 0.003 0.000 0.311 65 F C -1.110 174.619 175.800 -0.118 0.000 1.128 65 F CA -1.162 56.563 58.000 -0.458 0.000 0.946 65 F CB 1.570 39.783 39.000 -1.312 0.000 1.336 65 F HN 0.102 nan 8.300 nan 0.000 0.457 66 K N 2.115 122.626 120.400 0.185 0.000 2.292 66 K HA 0.639 4.962 4.320 0.004 0.000 0.257 66 K C -1.361 175.416 176.600 0.297 0.000 0.940 66 K CA -0.896 55.501 56.287 0.183 0.000 0.811 66 K CB 2.108 34.678 32.500 0.118 0.000 1.120 66 K HN 0.756 nan 8.250 nan 0.000 0.428 67 V N 3.829 123.906 119.914 0.273 0.000 2.539 67 V HA 0.078 4.200 4.120 0.004 0.000 0.300 67 V C 1.317 177.478 176.094 0.112 0.000 1.019 67 V CA 1.928 64.302 62.300 0.124 0.000 1.160 67 V CB 0.304 32.110 31.823 -0.029 0.000 0.901 67 V HN 1.175 nan 8.190 nan 0.000 0.481 68 G N 3.920 112.761 108.800 0.068 0.000 2.176 68 G HA2 -0.195 3.767 3.960 0.004 0.000 0.232 68 G HA3 -0.195 3.767 3.960 0.004 0.000 0.232 68 G C 0.026 174.974 174.900 0.081 0.000 0.986 68 G CA 0.172 45.309 45.100 0.062 0.000 0.643 68 G HN 0.727 nan 8.290 nan 0.000 0.522 69 E N 0.845 121.124 120.200 0.132 0.000 2.191 69 E HA 0.431 4.784 4.350 0.004 0.000 0.263 69 E C -0.024 176.705 176.600 0.215 0.000 0.881 69 E CA -0.635 55.852 56.400 0.146 0.000 0.757 69 E CB 0.911 30.701 29.700 0.151 0.000 1.147 69 E HN 0.426 nan 8.360 nan 0.000 0.414 70 E N 3.238 123.516 120.200 0.130 0.000 2.413 70 E HA 0.145 4.497 4.350 0.004 0.000 0.263 70 E C -0.461 176.270 176.600 0.217 0.000 1.015 70 E CA 0.491 56.942 56.400 0.085 0.000 0.916 70 E CB 0.435 30.132 29.700 -0.005 0.000 0.947 70 E HN 0.296 nan 8.360 nan 0.000 0.440 71 F N -1.197 118.759 119.950 0.010 0.000 2.715 71 F HA 0.511 5.040 4.527 0.003 0.000 0.318 71 F C -0.664 175.150 175.800 0.023 0.000 1.141 71 F CA -1.260 56.765 58.000 0.041 0.000 0.950 71 F CB 1.099 40.159 39.000 0.099 0.000 1.374 71 F HN 0.154 nan 8.300 nan 0.000 0.477 72 E N 0.951 121.254 120.200 0.171 0.000 2.191 72 E HA 0.430 4.783 4.350 0.004 0.000 0.278 72 E C -0.840 175.856 176.600 0.159 0.000 0.972 72 E CA -0.519 55.908 56.400 0.046 0.000 0.804 72 E CB 2.196 31.939 29.700 0.071 0.000 1.110 72 E HN 0.801 nan 8.360 nan 0.000 0.394 73 E N 2.206 122.429 120.200 0.038 0.000 2.245 73 E HA 0.360 4.713 4.350 0.004 0.000 0.199 73 E C -0.829 175.794 176.600 0.037 0.000 0.951 73 E CA -0.801 55.663 56.400 0.107 0.000 0.866 73 E CB 1.222 31.045 29.700 0.205 0.000 2.026 73 E HN 0.249 nan 8.360 nan 0.000 0.436 74 Q N 0.371 120.194 119.800 0.039 0.000 2.451 74 Q HA 0.382 4.724 4.340 0.004 0.000 0.281 74 Q C -0.913 175.101 176.000 0.024 0.000 1.099 74 Q CA -0.874 54.941 55.803 0.020 0.000 0.806 74 Q CB 2.393 31.142 28.738 0.019 0.000 1.419 74 Q HN 0.714 nan 8.270 nan 0.000 0.427 75 T N -2.561 112.004 114.554 0.019 0.000 2.788 75 T HA 0.087 4.440 4.350 0.004 0.000 0.287 75 T C 1.085 175.804 174.700 0.032 0.000 1.007 75 T CA -0.569 61.550 62.100 0.033 0.000 1.005 75 T CB 0.733 69.613 68.868 0.020 0.000 1.012 75 T HN 0.381 nan 8.240 nan 0.000 0.530 76 V N 1.158 121.100 119.914 0.046 0.000 2.720 76 V HA -0.085 4.037 4.120 0.004 0.000 0.256 76 V C 1.638 177.759 176.094 0.046 0.000 1.082 76 V CA 2.356 64.693 62.300 0.061 0.000 1.101 76 V CB -0.979 30.903 31.823 0.099 0.000 0.693 76 V HN 1.024 nan 8.190 nan 0.000 0.479 77 D N -1.443 118.968 120.400 0.018 0.000 2.388 77 D HA 0.244 4.886 4.640 0.004 0.000 0.221 77 D C 1.355 177.658 176.300 0.004 0.000 1.133 77 D CA 0.706 54.706 54.000 -0.000 0.000 0.831 77 D CB 0.235 41.023 40.800 -0.019 0.000 0.962 77 D HN 0.549 nan 8.370 nan 0.000 0.502 78 G N 1.009 109.816 108.800 0.013 0.000 2.175 78 G HA2 -0.306 3.656 3.960 0.004 0.000 0.244 78 G HA3 -0.306 3.656 3.960 0.004 0.000 0.244 78 G C 0.246 175.150 174.900 0.007 0.000 0.982 78 G CA -0.301 44.806 45.100 0.011 0.000 0.641 78 G HN 0.439 nan 8.290 nan 0.000 0.527 79 R N 1.202 121.704 120.500 0.003 0.000 2.389 79 R HA 0.425 4.768 4.340 0.004 0.000 0.295 79 R C -2.504 173.794 176.300 -0.003 0.000 1.075 79 R CA -1.574 54.525 56.100 -0.002 0.000 1.005 79 R CB 0.478 30.774 30.300 -0.007 0.000 0.987 79 R HN 0.130 nan 8.270 nan 0.000 0.452 80 P HA -0.012 nan 4.420 nan 0.000 0.268 80 P C -0.552 176.734 177.300 -0.023 0.000 1.204 80 P CA -0.301 62.794 63.100 -0.007 0.000 0.768 80 P CB 0.544 32.242 31.700 -0.003 0.000 0.842 81 C N 1.233 120.510 119.300 -0.039 0.000 3.241 81 C HA 0.723 5.186 4.460 0.004 0.000 0.312 81 C C -0.854 174.064 174.990 -0.120 0.000 1.350 81 C CA -1.185 57.791 59.018 -0.071 0.000 1.415 81 C CB 1.376 29.074 27.740 -0.070 0.000 1.770 81 C HN 0.546 nan 8.230 nan 0.000 0.466 82 K N 1.603 121.912 120.400 -0.151 0.000 2.185 82 K HA 0.713 5.035 4.320 0.004 0.000 0.269 82 K C -0.481 175.914 176.600 -0.341 0.000 0.987 82 K CA 0.127 56.280 56.287 -0.223 0.000 0.865 82 K CB 1.234 33.644 32.500 -0.149 0.000 1.090 82 K HN 0.869 nan 8.250 nan 0.000 0.450 83 S N 3.115 118.440 115.700 -0.625 0.000 2.566 83 S HA 0.589 5.062 4.470 0.004 0.000 0.298 83 S C -1.739 172.437 174.600 -0.706 0.000 1.083 83 S CA -0.813 56.923 58.200 -0.773 0.000 0.978 83 S CB 1.355 63.890 63.200 -1.109 0.000 1.073 83 S HN 0.544 nan 8.310 nan 0.000 0.491 84 L N 3.042 123.993 121.223 -0.454 0.000 2.491 84 L HA 0.591 4.933 4.340 0.004 0.000 0.267 84 L C -1.396 175.291 176.870 -0.305 0.000 0.971 84 L CA -0.431 54.257 54.840 -0.254 0.000 0.857 84 L CB 1.315 43.265 42.059 -0.182 0.000 1.226 84 L HN 0.454 nan 8.230 nan 0.000 0.408 85 V N 5.251 125.010 119.914 -0.258 0.000 2.465 85 V HA 0.561 4.684 4.120 0.004 0.000 0.279 85 V C 0.030 175.926 176.094 -0.330 0.000 1.045 85 V CA -0.531 61.505 62.300 -0.440 0.000 0.938 85 V CB 1.461 32.929 31.823 -0.592 0.000 0.986 85 V HN 0.732 nan 8.190 nan 0.000 0.467 86 K N 2.947 123.125 120.400 -0.371 0.000 2.435 86 K HA 0.456 4.778 4.320 0.004 0.000 0.251 86 K C -1.402 175.030 176.600 -0.280 0.000 0.954 86 K CA -0.668 55.469 56.287 -0.250 0.000 0.820 86 K CB 2.240 34.663 32.500 -0.129 0.000 1.292 86 K HN 0.531 nan 8.250 nan 0.000 0.436 87 W N 1.555 122.841 121.300 -0.023 0.000 2.238 87 W HA 0.085 4.748 4.660 0.005 0.000 0.321 87 W C 1.379 177.891 176.519 -0.012 0.000 1.293 87 W CA 0.216 57.560 57.345 -0.002 0.000 1.204 87 W CB 0.744 30.228 29.460 0.040 0.000 1.167 87 W HN 0.797 nan 8.180 nan 0.000 0.553 88 E N 1.225 121.593 120.200 0.281 0.000 2.340 88 E HA 0.040 4.392 4.350 0.004 0.000 0.198 88 E C 0.595 177.296 176.600 0.168 0.000 0.961 88 E CA 0.491 56.986 56.400 0.158 0.000 0.905 88 E CB 0.576 30.330 29.700 0.090 0.000 0.884 88 E HN 0.278 nan 8.360 nan 0.000 0.491 89 S N -1.463 114.377 115.700 0.234 0.000 2.703 89 S HA 0.064 4.536 4.470 0.004 0.000 0.273 89 S C 0.411 175.082 174.600 0.118 0.000 1.178 89 S CA -0.283 58.003 58.200 0.144 0.000 0.838 89 S CB 0.954 64.225 63.200 0.118 0.000 1.178 89 S HN 0.168 nan 8.310 nan 0.000 0.494 90 E N 0.282 120.495 120.200 0.021 0.000 2.160 90 E HA -0.164 4.188 4.350 0.004 0.000 0.195 90 E C 0.361 176.969 176.600 0.013 0.000 0.991 90 E CA 1.775 58.132 56.400 -0.073 0.000 0.810 90 E CB -0.154 29.516 29.700 -0.050 0.000 0.742 90 E HN 0.550 nan 8.360 nan 0.000 0.466 91 N N -0.312 118.486 118.700 0.162 0.000 2.177 91 N HA 0.132 4.875 4.740 0.004 0.000 0.218 91 N C -0.979 174.816 175.510 0.474 0.000 1.182 91 N CA 0.009 53.217 53.050 0.264 0.000 0.882 91 N CB 1.145 39.702 38.487 0.117 0.000 1.052 91 N HN -0.062 nan 8.380 nan 0.000 0.519 92 K N 1.272 121.977 120.400 0.509 0.000 2.513 92 K HA 0.404 4.727 4.320 0.004 0.000 0.251 92 K C -1.264 175.545 176.600 0.350 0.000 0.939 92 K CA -0.630 55.898 56.287 0.402 0.000 0.793 92 K CB 1.369 34.003 32.500 0.223 0.000 1.241 92 K HN 0.009 nan 8.250 nan 0.000 0.431 93 M N 2.394 122.031 119.600 0.062 0.000 2.598 93 M HA 0.646 5.128 4.480 0.004 0.000 0.317 93 M C -0.944 175.183 176.300 -0.288 0.000 1.179 93 M CA -0.971 54.164 55.300 -0.275 0.000 0.936 93 M CB 1.885 34.045 32.600 -0.733 0.000 1.713 93 M HN 0.255 nan 8.290 nan 0.000 0.460 94 V N -0.073 119.608 119.914 -0.387 0.000 2.709 94 V HA 0.719 4.841 4.120 0.004 0.000 0.308 94 V C -1.155 174.535 176.094 -0.673 0.000 1.062 94 V CA -0.711 61.329 62.300 -0.433 0.000 0.901 94 V CB 1.137 32.810 31.823 -0.249 0.000 1.003 94 V HN 1.129 nan 8.190 nan 0.000 0.425 95 C N 4.193 122.909 119.300 -0.975 0.000 2.319 95 C HA 0.655 5.117 4.460 0.004 0.000 0.323 95 C C -0.041 174.525 174.990 -0.706 0.000 1.277 95 C CA -0.010 58.347 59.018 -1.101 0.000 1.517 95 C CB 0.224 26.674 27.740 -2.151 0.000 2.206 95 C HN 1.083 nan 8.230 nan 0.000 0.486 96 E N 3.521 123.439 120.200 -0.469 0.000 2.191 96 E HA 0.358 4.711 4.350 0.004 0.000 0.278 96 E C -0.740 175.688 176.600 -0.286 0.000 0.972 96 E CA -0.195 56.019 56.400 -0.311 0.000 0.804 96 E CB 1.450 31.017 29.700 -0.222 0.000 1.110 96 E HN 0.680 nan 8.360 nan 0.000 0.394 97 Q N 2.084 121.761 119.800 -0.205 0.000 2.337 97 Q HA 0.386 4.728 4.340 0.004 0.000 0.266 97 Q C -0.875 175.049 176.000 -0.127 0.000 1.023 97 Q CA -0.602 55.100 55.803 -0.168 0.000 0.829 97 Q CB 2.493 31.175 28.738 -0.094 0.000 1.306 97 Q HN 0.180 nan 8.270 nan 0.000 0.449 98 K N 3.172 123.495 120.400 -0.129 0.000 2.463 98 K HA 0.369 4.692 4.320 0.004 0.000 0.255 98 K C -0.896 175.655 176.600 -0.081 0.000 0.942 98 K CA -0.494 55.736 56.287 -0.096 0.000 0.814 98 K CB 0.983 33.425 32.500 -0.097 0.000 1.122 98 K HN 0.584 nan 8.250 nan 0.000 0.425 99 L N 5.541 126.729 121.223 -0.059 0.000 2.514 99 L HA -0.053 4.289 4.340 0.004 0.000 0.280 99 L C 1.469 178.312 176.870 -0.044 0.000 1.223 99 L CA 0.060 54.872 54.840 -0.046 0.000 0.864 99 L CB 0.332 42.371 42.059 -0.034 0.000 1.118 99 L HN 0.759 nan 8.230 nan 0.000 0.494 100 L N 2.406 123.606 121.223 -0.038 0.000 2.109 100 L HA -0.060 4.282 4.340 0.004 0.000 0.207 100 L C 1.132 177.988 176.870 -0.024 0.000 1.086 100 L CA 1.154 55.974 54.840 -0.032 0.000 0.760 100 L CB -0.467 41.576 42.059 -0.025 0.000 0.910 100 L HN 0.722 nan 8.230 nan 0.000 0.437 101 K N 0.526 120.913 120.400 -0.021 0.000 2.471 101 K HA 0.602 4.925 4.320 0.004 0.000 0.252 101 K C 0.119 176.708 176.600 -0.017 0.000 0.938 101 K CA -0.017 56.260 56.287 -0.017 0.000 0.796 101 K CB 1.031 33.524 32.500 -0.012 0.000 1.161 101 K HN 0.315 nan 8.250 nan 0.000 0.425 102 G N 0.848 109.637 108.800 -0.017 0.000 2.615 102 G HA2 -0.058 3.905 3.960 0.004 0.000 0.218 102 G HA3 -0.058 3.905 3.960 0.004 0.000 0.218 102 G C -0.636 174.252 174.900 -0.020 0.000 1.339 102 G CA -0.047 45.043 45.100 -0.017 0.000 0.884 102 G HN 0.866 nan 8.290 nan 0.000 0.559 103 E N -0.502 119.686 120.200 -0.019 0.000 2.393 103 E HA 0.763 5.115 4.350 0.004 0.000 0.265 103 E C 0.406 176.994 176.600 -0.020 0.000 0.941 103 E CA 0.093 56.481 56.400 -0.021 0.000 0.801 103 E CB 1.798 31.486 29.700 -0.019 0.000 1.313 103 E HN 1.874 nan 8.360 nan 0.000 0.435 104 G N 0.459 109.246 108.800 -0.021 0.000 2.320 104 G HA2 0.396 4.359 3.960 0.004 0.000 0.296 104 G HA3 0.396 4.359 3.960 0.004 0.000 0.296 104 G C -2.874 172.013 174.900 -0.021 0.000 1.306 104 G CA -0.814 44.274 45.100 -0.020 0.000 0.836 104 G HN 0.319 nan 8.290 nan 0.000 0.517 105 P HA 0.515 nan 4.420 nan 0.000 0.272 105 P C -0.019 177.268 177.300 -0.023 0.000 1.230 105 P CA -0.172 62.916 63.100 -0.020 0.000 0.788 105 P CB 0.296 31.986 31.700 -0.017 0.000 0.949 106 K N 0.769 121.154 120.400 -0.026 0.000 2.383 106 K HA 0.476 4.798 4.320 0.004 0.000 0.286 106 K C 0.417 177.001 176.600 -0.027 0.000 1.051 106 K CA -0.239 56.028 56.287 -0.033 0.000 0.974 106 K CB -1.001 31.477 32.500 -0.037 0.000 0.968 106 K HN 0.701 nan 8.250 nan 0.000 0.475 107 T N -1.226 113.311 114.554 -0.028 0.000 2.885 107 T HA 0.766 5.118 4.350 0.004 0.000 0.285 107 T C -0.003 174.679 174.700 -0.029 0.000 1.019 107 T CA -0.064 62.031 62.100 -0.008 0.000 1.010 107 T CB 1.348 70.226 68.868 0.016 0.000 1.022 107 T HN 1.173 nan 8.240 nan 0.000 0.466 108 S N 1.542 117.237 115.700 -0.008 0.000 2.579 108 S HA 0.829 5.301 4.470 0.004 0.000 0.272 108 S C -1.402 173.228 174.600 0.050 0.000 1.141 108 S CA -1.167 56.985 58.200 -0.080 0.000 0.843 108 S CB 1.625 64.750 63.200 -0.124 0.000 1.122 108 S HN 1.165 nan 8.310 nan 0.000 0.468 109 W N 0.558 121.804 121.300 -0.090 0.000 2.962 109 W HA 0.758 5.420 4.660 0.004 0.000 0.341 109 W C -1.180 175.280 176.519 -0.098 0.000 1.155 109 W CA -0.610 56.688 57.345 -0.077 0.000 1.165 109 W CB 0.822 30.236 29.460 -0.076 0.000 1.435 109 W HN 1.024 nan 8.180 nan 0.000 0.546 110 T N -0.558 114.134 114.554 0.231 0.000 2.906 110 T HA 0.793 5.145 4.350 0.004 0.000 0.295 110 T C -1.440 173.403 174.700 0.238 0.000 1.075 110 T CA -0.883 61.274 62.100 0.096 0.000 1.005 110 T CB 2.374 71.258 68.868 0.027 0.000 1.136 110 T HN 0.533 nan 8.240 nan 0.000 0.498 111 L N 1.202 122.520 121.223 0.158 0.000 2.409 111 L HA 0.623 4.966 4.340 0.004 0.000 0.272 111 L C -0.565 176.453 176.870 0.247 0.000 0.980 111 L CA -0.634 54.307 54.840 0.170 0.000 0.826 111 L CB 2.087 44.209 42.059 0.106 0.000 1.268 111 L HN 0.882 nan 8.230 nan 0.000 0.407 112 E N 4.137 124.479 120.200 0.237 0.000 2.248 112 E HA 0.467 4.819 4.350 0.004 0.000 0.267 112 E C -1.679 174.988 176.600 0.110 0.000 0.877 112 E CA -0.715 55.829 56.400 0.240 0.000 0.759 112 E CB 2.387 32.173 29.700 0.143 0.000 1.182 112 E HN 0.517 nan 8.360 nan 0.000 0.418 113 L N 4.364 125.584 121.223 -0.006 0.000 2.257 113 L HA 0.292 4.634 4.340 0.004 0.000 0.290 113 L C 0.512 177.355 176.870 -0.045 0.000 1.044 113 L CA -0.386 54.345 54.840 -0.183 0.000 0.810 113 L CB 1.352 43.128 42.059 -0.472 0.000 1.193 113 L HN 0.725 nan 8.230 nan 0.000 0.425 114 T N -0.464 114.088 114.554 -0.004 0.000 2.816 114 T HA 0.130 4.483 4.350 0.004 0.000 0.282 114 T C 1.261 175.975 174.700 0.024 0.000 0.993 114 T CA 0.165 62.279 62.100 0.024 0.000 0.994 114 T CB 0.964 69.856 68.868 0.040 0.000 1.025 114 T HN 0.618 nan 8.240 nan 0.000 0.529 115 N N 0.747 119.463 118.700 0.026 0.000 2.223 115 N HA -0.104 4.639 4.740 0.004 0.000 0.185 115 N C 1.183 176.711 175.510 0.030 0.000 1.016 115 N CA 1.604 54.667 53.050 0.023 0.000 0.863 115 N CB -1.048 37.451 38.487 0.020 0.000 0.983 115 N HN 0.906 nan 8.380 nan 0.000 0.429 116 D N -2.776 117.648 120.400 0.039 0.000 2.325 116 D HA 0.342 4.984 4.640 0.004 0.000 0.225 116 D C 1.116 177.457 176.300 0.069 0.000 1.096 116 D CA 0.362 54.389 54.000 0.045 0.000 0.844 116 D CB -0.351 40.474 40.800 0.040 0.000 0.925 116 D HN 0.615 nan 8.370 nan 0.000 0.513 117 G N 0.170 109.024 108.800 0.089 0.000 2.130 117 G HA2 -0.262 3.700 3.960 0.004 0.000 0.216 117 G HA3 -0.262 3.700 3.960 0.004 0.000 0.216 117 G C -0.287 174.774 174.900 0.268 0.000 0.999 117 G CA -0.425 44.768 45.100 0.155 0.000 0.686 117 G HN 0.379 nan 8.290 nan 0.000 0.515 118 E N -0.754 119.559 120.200 0.188 0.000 2.231 118 E HA 0.632 4.984 4.350 0.004 0.000 0.277 118 E C -0.228 176.420 176.600 0.081 0.000 0.999 118 E CA -0.914 55.609 56.400 0.204 0.000 0.827 118 E CB 1.750 31.528 29.700 0.129 0.000 1.101 118 E HN 0.226 nan 8.360 nan 0.000 0.393 119 L N 4.605 125.826 121.223 -0.002 0.000 2.282 119 L HA 0.469 4.811 4.340 0.004 0.000 0.288 119 L C -1.329 175.563 176.870 0.036 0.000 1.033 119 L CA -0.042 54.640 54.840 -0.263 0.000 0.807 119 L CB 0.714 42.187 42.059 -0.977 0.000 1.209 119 L HN 0.469 nan 8.230 nan 0.000 0.423 120 I N 6.004 126.599 120.570 0.043 0.000 2.406 120 I HA 0.351 4.524 4.170 0.004 0.000 0.290 120 I C -0.786 175.402 176.117 0.119 0.000 0.999 120 I CA -0.532 60.831 61.300 0.105 0.000 1.124 120 I CB 1.728 39.775 38.000 0.077 0.000 1.289 120 I HN 0.452 nan 8.210 nan 0.000 0.441 121 L N 6.435 127.756 121.223 0.164 0.000 2.307 121 L HA 0.617 4.959 4.340 0.004 0.000 0.284 121 L C -0.228 176.718 176.870 0.127 0.000 1.023 121 L CA -0.158 54.770 54.840 0.146 0.000 0.810 121 L CB 1.873 44.040 42.059 0.180 0.000 1.231 121 L HN 0.736 nan 8.230 nan 0.000 0.423 122 T N 2.449 117.084 114.554 0.135 0.000 2.887 122 T HA 0.686 5.038 4.350 0.004 0.000 0.288 122 T C -0.498 174.296 174.700 0.155 0.000 1.021 122 T CA -0.817 61.353 62.100 0.118 0.000 1.000 122 T CB 1.940 70.862 68.868 0.090 0.000 1.034 122 T HN 0.560 nan 8.240 nan 0.000 0.467 123 M N 2.146 121.828 119.600 0.136 0.000 2.393 123 M HA 0.487 4.969 4.480 0.004 0.000 0.299 123 M C -0.979 175.383 176.300 0.103 0.000 1.103 123 M CA -0.626 54.765 55.300 0.152 0.000 0.910 123 M CB 2.881 35.574 32.600 0.155 0.000 1.659 123 M HN 0.711 nan 8.290 nan 0.000 0.445 124 T N 1.858 116.461 114.554 0.083 0.000 2.886 124 T HA 0.857 5.210 4.350 0.004 0.000 0.292 124 T C -1.236 173.482 174.700 0.031 0.000 1.012 124 T CA -0.731 61.397 62.100 0.046 0.000 0.982 124 T CB 1.968 70.852 68.868 0.027 0.000 1.018 124 T HN 0.757 nan 8.240 nan 0.000 0.451 125 A N 1.960 124.790 122.820 0.018 0.000 2.488 125 A HA 0.641 4.964 4.320 0.004 0.000 0.298 125 A C -0.926 176.657 177.584 -0.002 0.000 1.044 125 A CA -0.859 51.180 52.037 0.004 0.000 0.693 125 A CB 0.691 19.692 19.000 0.002 0.000 1.272 125 A HN 0.738 nan 8.150 nan 0.000 0.402 126 D N 1.621 122.017 120.400 -0.007 0.000 2.982 126 D HA 0.004 4.646 4.640 0.004 0.000 0.207 126 D C 1.096 177.392 176.300 -0.006 0.000 1.258 126 D CA 3.501 57.496 54.000 -0.009 0.000 0.758 126 D CB -0.878 39.915 40.800 -0.012 0.000 0.886 126 D HN 1.645 nan 8.370 nan 0.000 0.389 127 D N -2.703 117.695 120.400 -0.004 0.000 2.946 127 D HA -0.247 4.395 4.640 0.004 0.000 0.202 127 D C 0.388 176.690 176.300 0.003 0.000 1.068 127 D CA 1.276 55.276 54.000 -0.001 0.000 1.011 127 D CB -1.395 39.403 40.800 -0.003 0.000 1.105 127 D HN 0.472 nan 8.370 nan 0.000 0.425 128 V N 0.337 120.253 119.914 0.004 0.000 2.427 128 V HA 0.692 4.814 4.120 0.004 0.000 0.286 128 V C 0.487 176.592 176.094 0.019 0.000 1.034 128 V CA -0.652 61.653 62.300 0.008 0.000 0.893 128 V CB 1.873 33.697 31.823 0.001 0.000 0.982 128 V HN 0.649 nan 8.190 nan 0.000 0.452 129 V N 4.222 124.152 119.914 0.026 0.000 2.444 129 V HA 0.355 4.478 4.120 0.004 0.000 0.294 129 V C -0.103 176.022 176.094 0.052 0.000 1.022 129 V CA -0.549 61.775 62.300 0.039 0.000 0.850 129 V CB 1.644 33.488 31.823 0.034 0.000 0.992 129 V HN 1.035 nan 8.190 nan 0.000 0.426 130 C N 4.785 124.130 119.300 0.074 0.000 2.341 130 C HA 0.832 5.294 4.460 0.004 0.000 0.338 130 C C 0.434 175.474 174.990 0.084 0.000 1.257 130 C CA 0.184 59.261 59.018 0.098 0.000 1.883 130 C CB 0.438 28.275 27.740 0.162 0.000 2.334 130 C HN 0.957 nan 8.230 nan 0.000 0.524 131 T N 5.691 120.282 114.554 0.062 0.000 2.848 131 T HA 0.474 4.827 4.350 0.004 0.000 0.285 131 T C -1.084 173.619 174.700 0.005 0.000 0.995 131 T CA -0.545 61.581 62.100 0.044 0.000 0.970 131 T CB 1.186 70.075 68.868 0.034 0.000 0.976 131 T HN 0.742 nan 8.240 nan 0.000 0.441 132 K N 1.944 122.342 120.400 -0.005 0.000 2.324 132 K HA 0.758 5.080 4.320 0.004 0.000 0.253 132 K C -1.205 175.296 176.600 -0.164 0.000 0.932 132 K CA -0.917 55.284 56.287 -0.144 0.000 0.799 132 K CB 2.579 34.970 32.500 -0.181 0.000 1.154 132 K HN 0.272 nan 8.250 nan 0.000 0.425 133 V N 3.212 122.942 119.914 -0.307 0.000 2.555 133 V HA 0.473 4.595 4.120 0.004 0.000 0.302 133 V C -1.228 174.680 176.094 -0.311 0.000 1.038 133 V CA -0.847 61.359 62.300 -0.156 0.000 0.887 133 V CB 0.895 32.688 31.823 -0.051 0.000 0.991 133 V HN 0.614 nan 8.190 nan 0.000 0.434 134 Y N 2.466 122.801 120.300 0.059 0.000 2.576 134 Y HA 0.803 5.355 4.550 0.004 0.000 0.346 134 Y C 0.039 176.126 175.900 0.310 0.000 1.018 134 Y CA -1.121 57.078 58.100 0.165 0.000 1.050 134 Y CB 2.178 40.752 38.460 0.190 0.000 1.280 134 Y HN 0.539 nan 8.280 nan 0.000 0.474 135 V N -1.277 118.949 119.914 0.519 0.000 3.001 135 V HA 0.671 4.793 4.120 0.004 0.000 0.314 135 V C -0.522 175.736 176.094 0.273 0.000 1.099 135 V CA -1.627 60.935 62.300 0.435 0.000 0.989 135 V CB 1.964 33.903 31.823 0.193 0.000 1.040 135 V HN 0.750 nan 8.190 nan 0.000 0.434 136 R N 1.619 122.020 120.500 -0.164 0.000 2.389 136 R HA 0.315 4.657 4.340 0.004 0.000 0.295 136 R C 0.204 176.362 176.300 -0.236 0.000 1.075 136 R CA -0.130 55.631 56.100 -0.566 0.000 1.005 136 R CB 0.966 30.823 30.300 -0.738 0.000 0.987 136 R HN 0.928 nan 8.270 nan 0.000 0.452 137 E N 0.000 120.082 120.200 -0.197 0.000 2.725 137 E HA 0.000 4.352 4.350 0.004 0.000 0.291 137 E CA 0.000 56.338 56.400 -0.103 0.000 0.976 137 E CB 0.000 29.665 29.700 -0.058 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440